1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C20H18ClN3O2 — CID 169354415

IUPAC1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C=Nc1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C20H18ClN3O2/c21-17-7-8-19(18(14-17)22-15-25)23-10-12-24(13-11-23)20(26)9-6-16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeySDQIVBSCTZPHKA-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.67
Rot. Bonds4

About 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one

1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 169354415) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID169354415
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C=Nc1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C20H18ClN3O2/c21-17-7-8-19(18(14-17)22-15-25)23-10-12-24(13-11-23)20(26)9-6-16-4-2-1-3-5-16/h1-9,14H,10-13H2
InChIKeySDQIVBSCTZPHKA-UHFFFAOYSA-N
XLogP3.67
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539381
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 71949601
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 43914233
methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548612
(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one
CID 137423320
(E)-3-(4-aminophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84552178
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 17354448
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 169354415) is 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C=Nc1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SDQIVBSCTZPHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-17-7-8-19(18(14-17)22-15-25)23-10-12-24(13-11-23)20(26)9-6-16-4-2-1-3-5-16/h1-9,14H,10-13H2.
What are the key properties of 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 367.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 169354415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).